GENERAL INFO

Title: 000208394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -971.438569241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9345 2.6028 -0.4824 4.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3677 -83.7050 -96.3863 5.2864 -3.2127 10.1520

JOB |

Energies

Energy Value Units
SCF Done: -971.438611263 Eh
Zero-point correction 0.225397 Eh
Thermal correction to Energy 0.240095 Eh
Thermal correction to Enthalpy 0.241039 Eh
Thermal correction to Gibbs Free Energy 0.182496 Eh
Sum of electronic and zero-point Energies -971.213215 Eh
Sum of electronic and thermal Energies -971.198516 Eh
Sum of electronic and thermal Enthalpies -971.197572 Eh
Sum of electronic and thermal Free Energies -971.256115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5103 -3.1780 0.2595 4.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4240 -90.7357 -91.4020 4.4038 0.0523 -11.1184

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